!BIOSYM archive 3
PBC=ON
 Al/Fe substitutions in LaFeO3  perovskite                         -26942.905268
!DATE
PBC    7.4076    7.4076    7.4076   90.0000   90.0000   90.0000 (unknown)      
Al       0.000000000    0.000000000    0.000000000 CORE 0      al      Al  0.043
Fe       0.000000000    7.407636867    3.703818434 CORE 0      fe      Fe  1.971
Fe       0.000000000    3.703818434    7.407636867 CORE 0      fe      Fe  1.971
Al       0.000000000    3.703818434    3.703818434 CORE 0      al      Al  0.043
Fe       3.703783292    7.407636867    7.407636867 CORE 0      fe      Fe  1.971
Fe       3.703783292    0.000000000    3.703818434 CORE 0      fe      Fe  1.971
Fe       3.703783292    3.703818434    7.407636867 CORE 0      fe      Fe  1.971
Fe       3.703783292    3.703818434    3.703818434 CORE 0      fe      Fe  1.971
Fe       1.846127813    1.851909217    1.851909217 CORE 0      fe      Fe  1.971
Fe       1.846127813    1.851909217    5.555727650 CORE 0      fe      Fe  1.971
Fe       1.846127813    5.555727650    1.851909217 CORE 0      fe      Fe  1.971
Fe       1.846127813    5.555727650    5.555727650 CORE 0      fe      Fe  1.971
Fe       5.561438771    1.851909217    1.851909217 CORE 0      fe      Fe  1.971
Fe       5.561438771    1.851909217    5.555727650 CORE 0      fe      Fe  1.971
Fe       5.561438771    5.555727650    1.851909217 CORE 0      fe      Fe  1.971
Fe       5.561438771    5.555727650    5.555727650 CORE 0      fe      Fe  1.971
O        1.843116700    1.846118651    7.407636867 CORE 0      o       O   0.513
O        1.843116700    1.857699783    3.703818434 CORE 0      o       O   0.513
O        1.843116700    5.561518217    7.407636867 CORE 0      o       O   0.513
O        1.843116700    5.549937084    3.703818434 CORE 0      o       O   0.513
O        5.564449884    1.846118651    7.407636867 CORE 0      o       O   0.513
O        5.564449884    1.857699783    3.703818434 CORE 0      o       O   0.513
O        5.564449884    5.561518217    7.407636867 CORE 0      o       O   0.513
O        5.564449884    5.549937084    3.703818434 CORE 0      o       O   0.513
O        0.000000000    1.851909217    1.851909217 CORE 0      o       O   0.513
O        0.000000000    1.851909217    5.555727650 CORE 0      o       O   0.513
O        0.000000000    5.555727650    1.851909217 CORE 0      o       O   0.513
O        0.000000000    5.555727650    5.555727650 CORE 0      o       O   0.513
O        3.703783292    1.851909217    1.851909217 CORE 0      o       O   0.513
O        3.703783292    1.851909217    5.555727650 CORE 0      o       O   0.513
O        3.703783292    5.555727650    1.851909217 CORE 0      o       O   0.513
O        3.703783292    5.555727650    5.555727650 CORE 0      o       O   0.513
O        1.843116700    7.407636867    1.846118651 CORE 0      o       O   0.513
O        1.843116700    7.407636867    5.561518217 CORE 0      o       O   0.513
O        1.843116700    3.703818434    1.857699783 CORE 0      o       O   0.513
O        1.843116700    3.703818434    5.549937084 CORE 0      o       O   0.513
O        5.564449884    7.407636867    1.846118651 CORE 0      o       O   0.513
O        5.564449884    7.407636867    5.561518217 CORE 0      o       O   0.513
O        5.564449884    3.703818434    1.857699783 CORE 0      o       O   0.513
O        5.564449884    3.703818434    5.549937084 CORE 0      o       O   0.513
end
end
